3-(6-methylpyrimidin-4-yl)oxybutanoic acid

C9H12N2O3 — CID 82399745

IUPAC3-(6-methylpyrimidin-4-yl)oxybutanoic acid
SMILESCc1cc(OC(C)CC(=O)O)ncn1
InChIInChI=1S/C9H12N2O3/c1-6-3-8(11-5-10-6)14-7(2)4-9(12)13/h3,5,7H,4H2,1-2H3,(H,12,13)
InChIKeyPCWZAUCMTRKPGU-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.03
Rot. Bonds4

About 3-(6-methylpyrimidin-4-yl)oxybutanoic acid

3-(6-methylpyrimidin-4-yl)oxybutanoic acid (PubChem CID 82399745) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(6-methylpyrimidin-4-yl)oxybutanoic acid.

Molecular Properties

Compound Name3-(6-methylpyrimidin-4-yl)oxybutanoic acid
PubChem CID82399745
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-(6-methylpyrimidin-4-yl)oxybutanoic acid
SMILESCc1cc(OC(C)CC(=O)O)ncn1
InChIInChI=1S/C9H12N2O3/c1-6-3-8(11-5-10-6)14-7(2)4-9(12)13/h3,5,7H,4H2,1-2H3,(H,12,13)
InChIKeyPCWZAUCMTRKPGU-UHFFFAOYSA-N
XLogP1.03
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methylpyrimidin-4-yl)oxybutanoic acid?
The IUPAC name of 3-(6-methylpyrimidin-4-yl)oxybutanoic acid (CID 82399745) is 3-(6-methylpyrimidin-4-yl)oxybutanoic acid.
What is the SMILES notation for 3-(6-methylpyrimidin-4-yl)oxybutanoic acid?
The canonical SMILES for 3-(6-methylpyrimidin-4-yl)oxybutanoic acid is Cc1cc(OC(C)CC(=O)O)ncn1.
What is the InChIKey of 3-(6-methylpyrimidin-4-yl)oxybutanoic acid?
The InChIKey is PCWZAUCMTRKPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6-3-8(11-5-10-6)14-7(2)4-9(12)13/h3,5,7H,4H2,1-2H3,(H,12,13).
What are the key properties of 3-(6-methylpyrimidin-4-yl)oxybutanoic acid?
3-(6-methylpyrimidin-4-yl)oxybutanoic acid has a molecular weight of 196.21 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylpyrimidin-4-yl)oxybutanoic acid is sourced from PubChem (CID 82399745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).